(2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid

C24H32N6O2 — CID 25144187

IUPAC(2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid
SMILESCC(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N6O2/c1-13(24-10-15-6-16(11-24)8-17(7-15)12-24)27-23-29-20(28-22(26)30-23)18-4-2-14(3-5-18)9-19(25)21(31)32/h2-5,13,15-17,19H,6-12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t13?,15?,16?,17?,19-,24?/m0/s1
InChIKeyMGDUJCIFDFSDIF-ROJSISBRSA-N
MW436.56 g/mol
LogP3.09
Rot. Bonds7

About (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid

(2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid (PubChem CID 25144187) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid
PubChem CID25144187
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name(2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid
SMILESCC(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32N6O2/c1-13(24-10-15-6-16(11-24)8-17(7-15)12-24)27-23-29-20(28-22(26)30-23)18-4-2-14(3-5-18)9-19(25)21(31)32/h2-5,13,15-17,19H,6-12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t13?,15?,16?,17?,19-,24?/m0/s1
InChIKeyMGDUJCIFDFSDIF-ROJSISBRSA-N
XLogP3.09
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid (CID 25144187) is (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid is CC(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid?
The InChIKey is MGDUJCIFDFSDIF-ROJSISBRSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-13(24-10-15-6-16(11-24)8-17(7-15)12-24)27-23-29-20(28-22(26)30-23)18-4-2-14(3-5-18)9-19(25)21(31)32/h2-5,13,15-17,19H,6-12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t13?,15?,16?,17?,19-,24?/m0/s1.
What are the key properties of (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid?
(2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid has a molecular weight of 436.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[1-(1-adamantyl)ethylamino]-6-amino-1,3,5-triazin-2-yl]phenyl]-2-aminopropanoic acid is sourced from PubChem (CID 25144187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).